OpenFermion-PySCF
=================
.. image:: https://badge.fury.io/py/openfermionpyscf.svg
:target: https://badge.fury.io/py/openfermionpyscf
.. image:: https://github.com/quantumlib/OpenFermion-PySCF/workflows/Continuous%20Integration/badge.svg
:target: https://github.com/quantumlib/OpenFermion-PySCF/actions?query=workflow%3A%22Continuous+Integration%22
`OpenFermion <http://openfermion.org>`__ is an open source library (licensed under Apache 2) for compiling and analyzing quantum algorithms which simulate fermionic systems.
This plugin library allows the electronic structure package `PySCF <http://github.com/sunqm/pyscf>`__ (licensed under BSD-2-Clause) to interface with OpenFermion.
Installation
------------
To start using OpenFermion-PySCF, first install `PySCF
<http://github.com/sunqm/pyscf>`__.
Then, to install the latest versions of OpenFermion and OpenFermion-PySCF (in development mode):
.. code-block:: bash
git clone https://github.com/quantumlib/OpenFermion-PySCF
cd OpenFermion-PySCF
python -m pip install -e .
Alternatively, to install the latest PyPI releases as libraries (in user mode):
.. code-block:: bash
python -m pip install --user openfermionpyscf
Also be sure to take a look at the `ipython notebook demo <https://github.com/quantumlib/OpenFermion-PySCF/blob/master/examples/openfermionpyscf_demo.ipynb>`__.
How to contribute
-----------------
We'd love to accept your contributions and patches to OpenFermion-PySCF.
There are a few guidelines you need to follow.
Contributions to OpenFermion-PySCF must be accompanied by a Contributor License Agreement.
You (or your employer) retain the copyright to your contribution,
this simply gives us permission to use and redistribute your contributions as part of the project.
Head over to https://cla.developers.google.com/
to see your current agreements on file or to sign a new one.
All submissions, including submissions by project members, require review.
We use GitHub pull requests for this purpose. Consult
`GitHub Help <https://help.github.com/articles/about-pull-requests/>`__ for
more information on using pull requests.
Furthermore, please make sure your new code comes with extensive tests!
We use automatic testing to make sure all pull requests pass tests and do not
decrease overall test coverage by too much. Make sure you adhere to our style
guide. Just have a look at our code for clues. We mostly follow
`PEP 8 <https://www.python.org/dev/peps/pep-0008/>`_ and use
the corresponding `linter <https://pypi.python.org/pypi/pep8>`_ to check for it.
Code should always come with documentation.
Authors
-------
`Ryan Babbush <http://ryanbabbush.com>`__ (Google),
`Jarrod McClean <http://jarrodmcclean.com>`__ (Google),
`Kevin Sung <https://github.com/kevinsung>`__ (University of Michigan),
`Ian Kivlichan <http://aspuru.chem.harvard.edu/ian-kivlichan/>`__ (Harvard),
`Dave Bacon <https://github.com/dabacon>`__ (Google),
`Yudong Cao <https://github.com/yudongcao>`__ (Harvard),
`Chengyu Dai <https://github.com/jdaaph>`__ (University of Michigan),
`E. Schuyler Fried <https://github.com/schuylerfried>`__ (Harvard),
`Craig Gidney <https://github.com/Strilanc>`__ (Google),
`Brendan Gimby <https://github.com/bgimby>`__ (University of Michigan),
`Pranav Gokhale <https://github.com/singular-value>`__ (University of Chicago),
`Thomas Häner <https://github.com/thomashaener>`__ (ETH Zurich),
`Tarini Hardikar <https://github.com/TariniHardikar>`__ (Dartmouth),
`Vojtĕch Havlíček <https://github.com/VojtaHavlicek>`__ (Oxford),
`Oscar Higgott <https://github.com/oscarhiggott>`__ (University College London),
`Cupjin Huang <https://github.com/pertoX4726>`__ (University of Michigan),
`Josh Izaac <https://github.com/josh146>`__ (Xanadu),
`Zhang Jiang <https://ti.arc.nasa.gov/profile/zjiang3>`__ (NASA),
`Xinle Liu <https://github.com/sheilaliuxl>`__ (Google),
`Sam McArdle <https://github.com/sammcardle30>`__ (Oxford),
`Matthew Neeley <https://github.com/maffoo>`__ (Google),
`Thomas O'Brien <https://github.com/obriente>`__ (Leiden University),
`Bryan O'Gorman <https://ti.arc.nasa.gov/profile/bogorman>`__ (UC Berkeley, NASA),
`Isil Ozfidan <https://github.com/conta877>`__ (D-Wave Systems),
`Max Radin <https://github.com/max-radin>`__ (UC Santa Barbara),
`Jhonathan Romero <https://github.com/jromerofontalvo>`__ (Harvard),
`Nicholas Rubin <https://github.com/ncrubin>`__ (Google),
`Daniel Sank <https://github.com/DanielSank>`__ (Google),
`Nicolas Sawaya <https://github.com/nicolassawaya>`__ (Harvard),
`Kanav Setia <https://github.com/kanavsetia>`__ (Dartmouth),
`Hannah Sim <https://github.com/hsim13372>`__ (Harvard),
`Damian Steiger <https://github.com/damiansteiger>`__ (ETH Zurich),
`Mark Steudtner <https://github.com/msteudtner>`__ (Leiden University),
`Qiming Sun <https://github.com/sunqm>`__ (Caltech),
`Wei Sun <https://github.com/Spaceenter>`__ (Google),
`Daochen Wang <https://github.com/daochenw>`__ (River Lane Research),
`Chris Winkler <https://github.com/quid256>`__ (University of Chicago) and
`Fang Zhang <https://github.com/fangzh-umich>`__ (University of Michigan).
How to cite
-----------
When using OpenFermion-PySCF for research projects, please cite:
Jarrod R. McClean, Kevin J. Sung, Ian D. Kivlichan, Yudong Cao,
Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby,
Pranav Gokhale, Thomas Häner, Tarini Hardikar, Vojtĕch Havlíček,
Oscar Higgott, Cupjin Huang, Josh Izaac, Zhang Jiang, Xinle Liu,
Sam McArdle, Matthew Neeley, Thomas O'Brien, Bryan O'Gorman, Isil Ozfidan,
Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya,
Kanav Setia, Sukin Sim, Damian S. Steiger, Mark Steudtner, Qiming Sun,
Wei Sun, Daochen Wang, Fang Zhang and Ryan Babbush.
*OpenFermion: The Electronic Structure Package for Quantum Computers*.
`arXiv:1710.07629 <https://arxiv.org/abs/1710.07629>`__. 2017.
as well as
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo,
Zhendong Li, Junzi Liu, James McClain, Elvira. R. Sayfutyarova, Sandeep Sharma,
Sebastian Wouters and Garnet Kin-Lic Chan.
*The Python-based Simulations of Chemistry Framework (PySCF)*.
`WIREs Compututational Molecular Science <http://onlinelibrary.wiley.com/doi/10.1002/wcms.1340/full>`__.
2017.
We are happy to include future contributors as authors on later OpenFermion releases.
Disclaimer
----------
Copyright 2017 The OpenFermion Developers.
This is not an official Google product.
Raw data
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"description": "OpenFermion-PySCF\n=================\n\n.. image:: https://badge.fury.io/py/openfermionpyscf.svg\n :target: https://badge.fury.io/py/openfermionpyscf\n\n.. image:: https://github.com/quantumlib/OpenFermion-PySCF/workflows/Continuous%20Integration/badge.svg\n :target: https://github.com/quantumlib/OpenFermion-PySCF/actions?query=workflow%3A%22Continuous+Integration%22\n\n\n`OpenFermion <http://openfermion.org>`__ is an open source library (licensed under Apache 2) for compiling and analyzing quantum algorithms which simulate fermionic systems.\nThis plugin library allows the electronic structure package `PySCF <http://github.com/sunqm/pyscf>`__ (licensed under BSD-2-Clause) to interface with OpenFermion.\n\nInstallation\n------------\n\nTo start using OpenFermion-PySCF, first install `PySCF\n<http://github.com/sunqm/pyscf>`__.\nThen, to install the latest versions of OpenFermion and OpenFermion-PySCF (in development mode):\n\n.. code-block:: bash\n\n git clone https://github.com/quantumlib/OpenFermion-PySCF\n cd OpenFermion-PySCF\n python -m pip install -e .\n\nAlternatively, to install the latest PyPI releases as libraries (in user mode):\n\n.. code-block:: bash\n\n python -m pip install --user openfermionpyscf\n\nAlso be sure to take a look at the `ipython notebook demo <https://github.com/quantumlib/OpenFermion-PySCF/blob/master/examples/openfermionpyscf_demo.ipynb>`__.\n\nHow to contribute\n-----------------\n\nWe'd love to accept your contributions and patches to OpenFermion-PySCF.\nThere are a few guidelines you need to follow.\nContributions to OpenFermion-PySCF must be accompanied by a Contributor License Agreement.\nYou (or your employer) retain the copyright to your contribution,\nthis simply gives us permission to use and redistribute your contributions as part of the project.\nHead over to https://cla.developers.google.com/\nto see your current agreements on file or to sign a new one.\n\nAll submissions, including submissions by project members, require review.\nWe use GitHub pull requests for this purpose. Consult\n`GitHub Help <https://help.github.com/articles/about-pull-requests/>`__ for\nmore information on using pull requests.\nFurthermore, please make sure your new code comes with extensive tests!\nWe use automatic testing to make sure all pull requests pass tests and do not\ndecrease overall test coverage by too much. Make sure you adhere to our style\nguide. Just have a look at our code for clues. We mostly follow\n`PEP 8 <https://www.python.org/dev/peps/pep-0008/>`_ and use\nthe corresponding `linter <https://pypi.python.org/pypi/pep8>`_ to check for it.\nCode should always come with documentation.\n\nAuthors\n-------\n\n`Ryan Babbush <http://ryanbabbush.com>`__ (Google),\n`Jarrod McClean <http://jarrodmcclean.com>`__ (Google),\n`Kevin Sung <https://github.com/kevinsung>`__ (University of Michigan),\n`Ian Kivlichan <http://aspuru.chem.harvard.edu/ian-kivlichan/>`__ (Harvard),\n`Dave Bacon <https://github.com/dabacon>`__ (Google),\n`Yudong Cao <https://github.com/yudongcao>`__ (Harvard),\n`Chengyu Dai <https://github.com/jdaaph>`__ (University of Michigan),\n`E. Schuyler Fried <https://github.com/schuylerfried>`__ (Harvard),\n`Craig Gidney <https://github.com/Strilanc>`__ (Google),\n`Brendan Gimby <https://github.com/bgimby>`__ (University of Michigan),\n`Pranav Gokhale <https://github.com/singular-value>`__ (University of Chicago),\n`Thomas H\u00e4ner <https://github.com/thomashaener>`__ (ETH Zurich),\n`Tarini Hardikar <https://github.com/TariniHardikar>`__ (Dartmouth),\n`Vojt\u0115ch Havl\u00ed\u010dek <https://github.com/VojtaHavlicek>`__ (Oxford),\n`Oscar Higgott <https://github.com/oscarhiggott>`__ (University College London),\n`Cupjin Huang <https://github.com/pertoX4726>`__ (University of Michigan),\n`Josh Izaac <https://github.com/josh146>`__ (Xanadu),\n`Zhang Jiang <https://ti.arc.nasa.gov/profile/zjiang3>`__ (NASA),\n`Xinle Liu <https://github.com/sheilaliuxl>`__ (Google),\n`Sam McArdle <https://github.com/sammcardle30>`__ (Oxford),\n`Matthew Neeley <https://github.com/maffoo>`__ (Google),\n`Thomas O'Brien <https://github.com/obriente>`__ (Leiden University),\n`Bryan O'Gorman <https://ti.arc.nasa.gov/profile/bogorman>`__ (UC Berkeley, NASA),\n`Isil Ozfidan <https://github.com/conta877>`__ (D-Wave Systems),\n`Max Radin <https://github.com/max-radin>`__ (UC Santa Barbara),\n`Jhonathan Romero <https://github.com/jromerofontalvo>`__ (Harvard),\n`Nicholas Rubin <https://github.com/ncrubin>`__ (Google),\n`Daniel Sank <https://github.com/DanielSank>`__ (Google),\n`Nicolas Sawaya <https://github.com/nicolassawaya>`__ (Harvard),\n`Kanav Setia <https://github.com/kanavsetia>`__ (Dartmouth),\n`Hannah Sim <https://github.com/hsim13372>`__ (Harvard),\n`Damian Steiger <https://github.com/damiansteiger>`__ (ETH Zurich),\n`Mark Steudtner <https://github.com/msteudtner>`__ (Leiden University),\n`Qiming Sun <https://github.com/sunqm>`__ (Caltech),\n`Wei Sun <https://github.com/Spaceenter>`__ (Google),\n`Daochen Wang <https://github.com/daochenw>`__ (River Lane Research),\n`Chris Winkler <https://github.com/quid256>`__ (University of Chicago) and\n`Fang Zhang <https://github.com/fangzh-umich>`__ (University of Michigan).\n\nHow to cite\n-----------\nWhen using OpenFermion-PySCF for research projects, please cite:\n\n Jarrod R. McClean, Kevin J. Sung, Ian D. Kivlichan, Yudong Cao,\n Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby,\n Pranav Gokhale, Thomas H\u00e4ner, Tarini Hardikar, Vojt\u0115ch Havl\u00ed\u010dek,\n Oscar Higgott, Cupjin Huang, Josh Izaac, Zhang Jiang, Xinle Liu,\n Sam McArdle, Matthew Neeley, Thomas O'Brien, Bryan O'Gorman, Isil Ozfidan,\n Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya,\n Kanav Setia, Sukin Sim, Damian S. Steiger, Mark Steudtner, Qiming Sun,\n Wei Sun, Daochen Wang, Fang Zhang and Ryan Babbush.\n *OpenFermion: The Electronic Structure Package for Quantum Computers*.\n `arXiv:1710.07629 <https://arxiv.org/abs/1710.07629>`__. 2017.\n\nas well as\n\n Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo,\n Zhendong Li, Junzi Liu, James McClain, Elvira. R. 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